ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate

C12H18O2 — CID 23000922

IUPACethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
SMILESCCOC(=O)/C=C1/C=CC(C)(C)CC1
InChIInChI=1S/C12H18O2/c1-4-14-11(13)9-10-5-7-12(2,3)8-6-10/h5,7,9H,4,6,8H2,1-3H3/b10-9-
InChIKeyJGSWYCVVMBKAEO-KTKRTIGZSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate

ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate (PubChem CID 23000922) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
PubChem CID23000922
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
SMILESCCOC(=O)/C=C1/C=CC(C)(C)CC1
InChIInChI=1S/C12H18O2/c1-4-14-11(13)9-10-5-7-12(2,3)8-6-10/h5,7,9H,4,6,8H2,1-3H3/b10-9-
InChIKeyJGSWYCVVMBKAEO-KTKRTIGZSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate (CID 23000922) is ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate is CCOC(=O)/C=C1/C=CC(C)(C)CC1.
What is the InChIKey of ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate?
The InChIKey is JGSWYCVVMBKAEO-KTKRTIGZSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-14-11(13)9-10-5-7-12(2,3)8-6-10/h5,7,9H,4,6,8H2,1-3H3/b10-9-.
What are the key properties of ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate?
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate is sourced from PubChem (CID 23000922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).